N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide

C27H29F6N3O3 — CID 59175900

IUPACN-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESO=C(Cc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)NCC1CC1
InChIInChI=1S/C27H29F6N3O3/c28-26(29,30)25(39,27(31,32)33)22-9-5-20(6-10-22)17-35-11-13-36(14-12-35)24(38)21-7-3-18(4-8-21)15-23(37)34-16-19-1-2-19/h3-10,19,39H,1-2,11-17H2,(H,34,37)
InChIKeySQPCFSANEFCFIM-UHFFFAOYSA-N
MW557.54 g/mol
LogP4.03
Rot. Bonds8

About N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide

N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide (PubChem CID 59175900) has the molecular formula C27H29F6N3O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
PubChem CID59175900
Molecular FormulaC27H29F6N3O3
Molecular Weight557.54 g/mol
Exact Mass557.21
IUPAC NameN-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESO=C(Cc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)NCC1CC1
InChIInChI=1S/C27H29F6N3O3/c28-26(29,30)25(39,27(31,32)33)22-9-5-20(6-10-22)17-35-11-13-36(14-12-35)24(38)21-7-3-18(4-8-21)15-23(37)34-16-19-1-2-19/h3-10,19,39H,1-2,11-17H2,(H,34,37)
InChIKeySQPCFSANEFCFIM-UHFFFAOYSA-N
XLogP4.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide
CID 87253498
methyl 1-[4-(cyclopropylmethylcarbamoylamino)benzoyl]-4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-2-carboxylate
CID 59175829
[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamic acid
CID 91099351
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(thian-4-yl)urea
CID 87253463
1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea
CID 44511980
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
1-(1,1-dioxothian-4-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
CID 44511447
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(1-oxothian-4-yl)urea
CID 44512396
[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26787762
1-(cyclopropylmethyl)-3-[4-[4-[1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]butyl]piperazine-1-carbonyl]phenyl]urea
CID 154331587
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
N-cyclopropyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 17482943

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide (CID 59175900) is N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide is O=C(Cc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
The InChIKey is SQPCFSANEFCFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O3/c28-26(29,30)25(39,27(31,32)33)22-9-5-20(6-10-22)17-35-11-13-36(14-12-35)24(38)21-7-3-18(4-8-21)15-23(37)34-16-19-1-2-19/h3-10,19,39H,1-2,11-17H2,(H,34,37).
What are the key properties of N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide has a molecular weight of 557.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 59175900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).