tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate

C28H39F2N3O2 — CID 70075163

IUPACtert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H39F2N3O2/c1-21(13-15-31-27(34)35-28(2,3)4)14-16-32-17-19-33(20-18-32)26(22-5-9-24(29)10-6-22)23-7-11-25(30)12-8-23/h5-12,21,26H,13-20H2,1-4H3,(H,31,34)/t21-/m0/s1
InChIKeySHBBHJPCRRCQKS-NRFANRHFSA-N
MW487.64 g/mol
LogP5.61
Rot. Bonds9

About tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate

tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate (PubChem CID 70075163) has the molecular formula C28H39F2N3O2 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate
PubChem CID70075163
Molecular FormulaC28H39F2N3O2
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Nametert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H39F2N3O2/c1-21(13-15-31-27(34)35-28(2,3)4)14-16-32-17-19-33(20-18-32)26(22-5-9-24(29)10-6-22)23-7-11-25(30)12-8-23/h5-12,21,26H,13-20H2,1-4H3,(H,31,34)/t21-/m0/s1
InChIKeySHBBHJPCRRCQKS-NRFANRHFSA-N
XLogP5.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
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1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 56509402
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
CID 46185711
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31605288
tert-butyl N-(5-amino-3-methyl-5-oxopentyl)carbamate;1,3-difluorobenzene;ethane
CID 142310394
tert-butyl N-[2-[1-(3,5-difluorophenyl)ethylamino]propyl]carbamate
CID 107248584
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3-fluoroaniline
CID 19827128
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate (CID 70075163) is tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate is C[C@@H](CCNC(=O)OC(C)(C)C)CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate?
The InChIKey is SHBBHJPCRRCQKS-NRFANRHFSA-N. The full InChI is InChI=1S/C28H39F2N3O2/c1-21(13-15-31-27(34)35-28(2,3)4)14-16-32-17-19-33(20-18-32)26(22-5-9-24(29)10-6-22)23-7-11-25(30)12-8-23/h5-12,21,26H,13-20H2,1-4H3,(H,31,34)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate?
tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate has a molecular weight of 487.64 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate is sourced from PubChem (CID 70075163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).