[(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C29H34F3N5O — CID 23630229

IUPAC[(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NCc2ccc3cccnc3c2)C1
InChIInChI=1S/C29H34F3N5O/c1-20(2)28(9-7-24(18-28)35-19-21-5-6-22-4-3-10-33-25(22)16-21)27(38)37-14-12-36(13-15-37)26-17-23(8-11-34-26)29(30,31)32/h3-6,8,10-11,16-17,20,24,35H,7,9,12-15,18-19H2,1-2H3/t24-,28+/m1/s1
InChIKeyUATCTCJTTQWLJJ-YWEHKCAJSA-N
MW525.62 g/mol
LogP5.28
Rot. Bonds6

About [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 23630229) has the molecular formula C29H34F3N5O and a molecular weight of 525.62 g/mol. Its IUPAC name is [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID23630229
Molecular FormulaC29H34F3N5O
Molecular Weight525.62 g/mol
Exact Mass525.27
IUPAC Name[(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NCc2ccc3cccnc3c2)C1
InChIInChI=1S/C29H34F3N5O/c1-20(2)28(9-7-24(18-28)35-19-21-5-6-22-4-3-10-33-25(22)16-21)27(38)37-14-12-36(13-15-37)26-17-23(8-11-34-26)29(30,31)32/h3-6,8,10-11,16-17,20,24,35H,7,9,12-15,18-19H2,1-2H3/t24-,28+/m1/s1
InChIKeyUATCTCJTTQWLJJ-YWEHKCAJSA-N
XLogP5.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 23630229) is [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NCc2ccc3cccnc3c2)C1.
What is the InChIKey of [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is UATCTCJTTQWLJJ-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H34F3N5O/c1-20(2)28(9-7-24(18-28)35-19-21-5-6-22-4-3-10-33-25(22)16-21)27(38)37-14-12-36(13-15-37)26-17-23(8-11-34-26)29(30,31)32/h3-6,8,10-11,16-17,20,24,35H,7,9,12-15,18-19H2,1-2H3/t24-,28+/m1/s1.
What are the key properties of [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 525.62 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-propan-2-yl-3-(quinolin-7-ylmethylamino)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 23630229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).