tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

C36H44FN5O4 — CID 15950660

IUPACtert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCN(C[C@@H](CCN1CC(N2CCN(C(=O)OC(C)(C)C)CC2CO)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C36H44FN5O4/c1-36(2,3)46-35(45)41-15-16-42(31(23-41)24-43)30-21-40(22-30)14-13-28(26-9-11-29(37)12-10-26)20-39(4)34(44)33-18-25(19-38)17-27-7-5-6-8-32(27)33/h5-12,17-18,28,30-31,43H,13-16,20-24H2,1-4H3/t28-,31?/m1/s1
InChIKeyVZLJZWXCXRPIEP-ZZTVPSNHSA-N
MW629.78 g/mol
LogP4.69
Rot. Bonds9

About tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 15950660) has the molecular formula C36H44FN5O4 and a molecular weight of 629.78 g/mol. Its IUPAC name is tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID15950660
Molecular FormulaC36H44FN5O4
Molecular Weight629.78 g/mol
Exact Mass629.34
IUPAC Nametert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCN(C[C@@H](CCN1CC(N2CCN(C(=O)OC(C)(C)C)CC2CO)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C36H44FN5O4/c1-36(2,3)46-35(45)41-15-16-42(31(23-41)24-43)30-21-40(22-30)14-13-28(26-9-11-29(37)12-10-26)20-39(4)34(44)33-18-25(19-38)17-27-7-5-6-8-32(27)33/h5-12,17-18,28,30-31,43H,13-16,20-24H2,1-4H3/t28-,31?/m1/s1
InChIKeyVZLJZWXCXRPIEP-ZZTVPSNHSA-N
XLogP4.69
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.78
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 15950722
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11584809
4-[1-[(3S)-4-[(3-cyano-5,6,7,8-tetrahydronaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperazine-1-carboxylic acid
CID 69325761
3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 11569920
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715617
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate
CID 15986716
(3S)-4-[1-(3-cyanonaphthalen-1-yl)ethenyl-methylamino]-3-(4-fluorophenyl)butanamide
CID 89162562
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 11093690
methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate
CID 163814919
tert-butyl 4-[bis(4-fluorophenyl)methyl]-3-ethylpiperazine-1-carboxylate
CID 175111260

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 15950660) is tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is CN(C[C@@H](CCN1CC(N2CCN(C(=O)OC(C)(C)C)CC2CO)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2ccccc12.
What is the InChIKey of tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is VZLJZWXCXRPIEP-ZZTVPSNHSA-N. The full InChI is InChI=1S/C36H44FN5O4/c1-36(2,3)46-35(45)41-15-16-42(31(23-41)24-43)30-21-40(22-30)14-13-28(26-9-11-29(37)12-10-26)20-39(4)34(44)33-18-25(19-38)17-27-7-5-6-8-32(27)33/h5-12,17-18,28,30-31,43H,13-16,20-24H2,1-4H3/t28-,31?/m1/s1.
What are the key properties of tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 629.78 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 15950660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).