ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate

C28H42F3N5O4 — CID 23630213

IUPACethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)C(OC)C1
InChIInChI=1S/C28H42F3N5O4/c1-5-40-26(38)36-11-8-22(23(18-36)39-4)33-21-6-9-27(17-21,19(2)3)25(37)35-14-12-34(13-15-35)24-16-20(7-10-32-24)28(29,30)31/h7,10,16,19,21-23,33H,5-6,8-9,11-15,17-18H2,1-4H3/t21-,22?,23?,27+/m1/s1
InChIKeyCETZPFONFUWTHN-XICSGJFTSA-N
MW569.67 g/mol
LogP3.78
Rot. Bonds7

About ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate

ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate (PubChem CID 23630213) has the molecular formula C28H42F3N5O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
PubChem CID23630213
Molecular FormulaC28H42F3N5O4
Molecular Weight569.67 g/mol
Exact Mass569.32
IUPAC Nameethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)C(OC)C1
InChIInChI=1S/C28H42F3N5O4/c1-5-40-26(38)36-11-8-22(23(18-36)39-4)33-21-6-9-27(17-21,19(2)3)25(37)35-14-12-34(13-15-35)24-16-20(7-10-32-24)28(29,30)31/h7,10,16,19,21-23,33H,5-6,8-9,11-15,17-18H2,1-4H3/t21-,22?,23?,27+/m1/s1
InChIKeyCETZPFONFUWTHN-XICSGJFTSA-N
XLogP3.78
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate (CID 23630213) is ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)C(OC)C1.
What is the InChIKey of ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
The InChIKey is CETZPFONFUWTHN-XICSGJFTSA-N. The full InChI is InChI=1S/C28H42F3N5O4/c1-5-40-26(38)36-11-8-22(23(18-36)39-4)33-21-6-9-27(17-21,19(2)3)25(37)35-14-12-34(13-15-35)24-16-20(7-10-32-24)28(29,30)31/h7,10,16,19,21-23,33H,5-6,8-9,11-15,17-18H2,1-4H3/t21-,22?,23?,27+/m1/s1.
What are the key properties of ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate has a molecular weight of 569.67 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 23630213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).